Crystallography Open Database

Information card for entry 4126171

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Structure parameters

Formula	C26 H32 Cl2 Co3 Mn N3 O14
Calculated formula	C26 H32 Cl2 Co3 Mn N3 O14
SMILES	c1cccc[n]1[Co]1234[O]5[Mn]67([O]2[Co]28([n]9ccccc9)([O]1[Co]5([n]1ccccc1)([O]62)([O]=C(C)O8)[O]=C(C)O7)[O]=C(C)O4)([O]=C(C)O3)OC(=O)C.C(Cl)Cl
Title of publication	Manganese-Cobalt Oxido Cubanes Relevant to Manganese-Doped Water Oxidation Catalysts.
Authors of publication	Nguyen, Andy I.; Suess, Daniel L. M.; Darago, Lucy E.; Oyala, Paul H.; Levine, Daniel S.; Ziegler, Micah S.; Britt, R. David; Tilley, T. Don
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	15
Pages of publication	5579 - 5587
a	9.961 ± 0.005 Å
b	14.995 ± 0.005 Å
c	23.36 ± 0.005 Å
α	90 ± 0.005°
β	101.013 ± 0.005°
γ	90 ± 0.005°
Cell volume	3425 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0835
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1626
Weighted residual factors for all reflections included in the refinement	0.1746
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4126171.cif
197297	2017-06-04	cif/ Adding structures of 4126171 via cif-deposit CGI script.	4126171.cif